Hydroprene_CONF104_octanol

Title:	Hydroprene_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350920
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF104_octanol
O	3.568765	-0.786900	0.973024
O	3.199987	-1.381096	-1.145068
C	-4.204476	-0.254391	0.232348
C	-3.355760	0.961651	0.629982
C	-2.442113	1.493226	-0.473990
C	-1.323661	2.370134	0.073734
C	-0.427376	3.022975	-0.979782
C	-3.474501	-1.577918	0.538316
C	-5.549475	-0.249745	0.949220
C	0.601809	3.926589	-0.309455
C	0.270134	1.995140	-1.864930
C	-2.171167	-1.721679	-0.168377
C	-0.975693	-1.627214	0.424096
C	0.307816	-1.647244	-0.272863
C	0.298333	-1.995055	-1.727278
C	1.398299	-1.308097	0.449568
C	2.778424	-1.179443	-0.026310
C	4.962317	-0.596857	0.698433
C	5.615978	-0.093382	1.960931
H	-4.397324	-0.210293	-0.846454
H	-2.755747	0.701596	1.510450
H	-4.011626	1.774443	0.957610
H	-3.041875	2.059449	-1.195143
H	-2.013945	0.659809	-1.034034
H	-1.760209	3.156238	0.700736
H	-0.698688	1.765604	0.743616
H	-1.060764	3.648398	-1.621055
H	-4.128079	-2.407079	0.247489
H	-3.325592	-1.652341	1.620008
H	-6.153718	-1.118596	0.680128
H	-5.418698	-0.263202	2.034272
H	-6.126608	0.642535	0.699940
H	0.125140	4.689358	0.310143
H	1.223208	4.442237	-1.044479
H	1.269657	3.350338	0.336589
H	0.930445	2.481332	-2.586382
H	0.884240	1.312833	-1.269765
H	-0.437213	1.391906	-2.435687
H	-2.230073	-1.868806	-1.243033
H	-0.936322	-1.459761	1.497070
H	-0.256955	-2.919809	-1.891205
H	1.290400	-2.116449	-2.143654
H	-0.212967	-1.216365	-2.298189
H	1.254944	-1.074406	1.498615
H	5.087364	0.122102	-0.114465
H	5.408868	-1.542181	0.380681
H	5.197726	0.862764	2.277121
H	5.515852	-0.805130	2.781048
H	6.680601	0.054202	1.778343

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C18	1.433005
O1	C17	1.333191
O2	C17	1.212435
C3	C8	1.542143
C3	H20	1.096790
C3	C9	1.524122
C3	C4	1.535314
C4	H21	1.096753
C4	H22	1.094592
C4	C5	1.528423
C5	C6	1.523123
C5	H24	1.091586
C5	H23	1.095621
C6	C7	1.529518
C6	H25	1.096205
C6	H26	1.097629
C7	C10	1.524821
C7	C11	1.525271
C7	H27	1.097071
C8	H29	1.094427
C8	H28	1.095104
C8	C12	1.489551
C9	H32	1.091507
C9	H31	1.092987
C9	H30	1.091981
C10	H34	1.091920
C10	H33	1.092214
C10	H35	1.093370
C11	H37	1.094025
C11	H36	1.092193
C11	H38	1.090869
C12	H39	1.086279
C12	C13	1.337575
C13	H40	1.086676
C13	C14	1.460667
C14	C15	1.495455
C14	C16	1.351325
C15	H43	1.092577
C15	H41	1.091048
C15	H42	1.082729
C16	C17	1.465523
C16	H44	1.084279
C18	H45	1.092402
C18	C19	1.508198
C18	H46	1.092708
C19	H47	1.090471
C19	H49	1.090203
C19	H48	1.090506

Solvation input


CPCM Dielectric	-0.01694474Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.42675295	Eh
Nuclear Repulsion	1487.50066891	Eh
Electronic Energy	-2303.92742187	Eh
One Electron Energy	-4060.45115420	Eh
Two Electron Energy	1756.52373234	Eh
Potential Energy	-1628.86718473	Eh
Kinetic Energy	812.44043177	Eh
Virial Ratio	2.00490660
Dispersion correction	-0.022758995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.30653	12.30826	-0.99826
y	13.73223	-13.47413	0.25810
z	0.39347	0.20571	0.59918
μ [Debye]			3.03121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42675295	Eh
Final Single Point Energy	-816.44951195
CPCM Dielectric	-0.01694474	Eh
Nuclear Repulsion	1487.50066891	Eh
Dispersion correction	-0.022758995	Eh

Report data

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